ID: ALA3398143

Max Phase: Preclinical

Molecular Formula: C19H21NO5S

Molecular Weight: 375.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C19H21NO5S/c1-13(21)16-7-5-6-8-17(16)20-26(23,24)15-11-9-14(10-12-15)25-18(22)19(2,3)4/h5-12,20H,1-4H3

Standard InChI Key:  AOYZKUMTEYCRDS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 375.45

Molecular Weight (Monoisotopic): 375.1140

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 89.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.37

CX Basic pKa:

CX LogP: 3.43

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.19

References

1. Hwang TL, Wang WH, Wang TY, Yu HP, Hsieh PW..  (2015)  Synthesis and pharmacological characterization of 2-aminobenzaldehyde oxime analogs as dual inhibitors of neutrophil elastase and proteinase 3.,  23  (5): [PMID:25650311] [10.1016/j.bmc.2014.12.056]

Source

Source(1):

• Scientific Literature